5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid

C8H9N5O3 — CID 62054389

IUPAC5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C)no1
InChIInChI=1S/C8H9N5O3/c1-4-7(8(14)15)10-12-13(4)3-6-9-5(2)16-11-6/h3H2,1-2H3,(H,14,15)
InChIKeyUDOQXRVSTOTRSK-UHFFFAOYSA-N
MW223.19 g/mol
LogP0.02
Rot. Bonds3

About 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid

5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (PubChem CID 62054389) has the molecular formula C8H9N5O3 and a molecular weight of 223.19 g/mol. Its IUPAC name is 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
PubChem CID62054389
Molecular FormulaC8H9N5O3
Molecular Weight223.19 g/mol
Exact Mass223.07
IUPAC Name5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
SMILESCc1nc(Cn2nnc(C(=O)O)c2C)no1
InChIInChI=1S/C8H9N5O3/c1-4-7(8(14)15)10-12-13(4)3-6-9-5(2)16-11-6/h3H2,1-2H3,(H,14,15)
InChIKeyUDOQXRVSTOTRSK-UHFFFAOYSA-N
XLogP0.02
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.19
LogP ≤ 50.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62055915
5-methyl-1-(1,2-oxazol-5-ylmethyl)triazole-4-carboxylic acid
CID 62054209
5-propan-2-yl-1-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid
CID 62055551
5-methyl-1-[(6-methyl-2-pyridinyl)methyl]triazole-4-carboxylic acid
CID 79260716
1-[(4-bromophenyl)methyl]-5-methyltriazole-4-carboxylic acid
CID 2794828
1-(cyanomethyl)-5-methyltriazole-4-carboxylic acid
CID 82206306
5-(methoxymethyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]triazole-4-carboxylic acid
CID 102643203
1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-5-(2-methylpropyl)triazole-4-carboxylic acid
CID 102645617
2-[4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-diazepan-1-yl]acetic acid
CID 55119293
1-[2-[ethyl(methyl)amino]-2-oxoethyl]-5-methyltriazole-4-carboxylic acid
CID 62053702
N-[5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazol-4-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 167958195
2-ethyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidine-2-carboxylic acid
CID 83080275

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The IUPAC name of 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid (CID 62054389) is 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is Cc1nc(Cn2nnc(C(=O)O)c2C)no1.
What is the InChIKey of 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
The InChIKey is UDOQXRVSTOTRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O3/c1-4-7(8(14)15)10-12-13(4)3-6-9-5(2)16-11-6/h3H2,1-2H3,(H,14,15).
What are the key properties of 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid?
5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid has a molecular weight of 223.19 g/mol, XLogP of 0.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 62054389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).